Molecule

ID:42874

General Information
Structure
Molecular Formula
C₂₂H₂₄ClNO₆
Molecular Mass
433.88206
Exact Mass
433.12921517
Charge
0
InChI
InChI=1S/C22H24ClNO6/c1-3-28-20(25)18(21(26)29-4-2)19(16-11-8-12-17(23)13-16)24-22(27)30-14-15-9-6-5-7-10-15/h5-13,18-19H,3-4,14H2,1-2H3,(H,24,27)
InChIKey
PIGBEJLRNMTWIW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(C(c1cccc(c1)Cl)NC(=O)OCc1ccccc1)C(=O)OCC
Isomeric Smiles
C(C(NC(=O)OCc1ccccc1)c1cc(Cl)ccc1)(C(=O)OCC)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.06361
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.3805156
LogD (pH = 7.4)
4.380515
Log P
4.3805156
Molar Refractivity
110.7975
Polarizability
43.686275
Polar Surface Area
90.93
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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